Title: | P7 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/26 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 6 H 14 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB97D |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Heptane |
Eps= 1.911300 | |
Eps(inf)= 1.925989 |
Energy | Value | Units |
---|---|---|
SCF Done: | -236.910069934 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0743 | 0.0215 | -0.0421 | 0.0881 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-41.1828 | -41.4233 | -41.8370 | 0.1179 | -0.1160 | -0.3072 |
Energy | Value | Units |
---|---|---|
SCF Done: | -236.910069934 | Eh |
Zero-point correction | 0.184523 | Eh |
Thermal correction to Energy | 0.192857 | Eh |
Thermal correction to Enthalpy | 0.193801 | Eh |
Thermal correction to Gibbs Free Energy | 0.152932 | Eh |
Sum of electronic and zero-point Energies | -236.725547 | Eh |
Sum of electronic and thermal Energies | -236.717213 | Eh |
Sum of electronic and thermal Enthalpies | -236.716268 | Eh |
Sum of electronic and thermal Free Energies | -236.757138 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0694 | 0.0196 | -0.0394 | 0.0822 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-41.2115 | -41.3441 | -41.8433 | 0.0596 | -0.0989 | -0.3196 |